Date: Sun, 13 Sep 2020 19:55:43 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r548571 - in head/science: . py-geometric Message-ID: <202009131955.08DJthGp097924@repo.freebsd.org>
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Author: yuri Date: Sun Sep 13 19:55:43 2020 New Revision: 548571 URL: https://svnweb.freebsd.org/changeset/ports/548571 Log: New port: science/py-geometric: Geometry optimization for quantum chemistry Added: head/science/py-geometric/ head/science/py-geometric/Makefile (contents, props changed) head/science/py-geometric/distinfo (contents, props changed) head/science/py-geometric/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Sun Sep 13 19:54:54 2020 (r548570) +++ head/science/Makefile Sun Sep 13 19:55:43 2020 (r548571) @@ -236,6 +236,7 @@ SUBDIR += py-geolinks SUBDIR += py-geomet SUBDIR += py-geometer + SUBDIR += py-geometric SUBDIR += py-gpaw SUBDIR += py-gsd SUBDIR += py-h5json Added: head/science/py-geometric/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-geometric/Makefile Sun Sep 13 19:55:43 2020 (r548571) @@ -0,0 +1,23 @@ +# $FreeBSD$ + +PORTNAME= geometric +DISTVERSION= 0.9.7.2 +CATEGORIES= science python # chemistry +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Geometry optimization for quantum chemistry + +LICENSE= BSD3CLAUSE + +RUN_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}networkx>0:math/py-networkx@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}six>0:devel/py-six@${PY_FLAVOR} + +USES= python +USE_PYTHON= distutils concurrent autoplist + +NO_ARCH= yes + +.include <bsd.port.mk> Added: head/science/py-geometric/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-geometric/distinfo Sun Sep 13 19:55:43 2020 (r548571) @@ -0,0 +1,3 @@ +TIMESTAMP = 1600026514 +SHA256 (geometric-0.9.7.2.tar.gz) = 6f69c8c31a188730e2b0f297aa17c66b2518b32c270bda29b6d62cbbffee3bdd +SIZE (geometric-0.9.7.2.tar.gz) = 183455 Added: head/science/py-geometric/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-geometric/pkg-descr Sun Sep 13 19:55:43 2020 (r548571) @@ -0,0 +1,9 @@ +This is a geometry optimization code for molecular structures. The code works +by calling external software for the energy and gradient through wrapper +functions. Q-Chem, TeraChem, Psi4, Molpro, and Gaussian 09/16 are supported +quantum chemistry codes through the command line interface. The PySCF and +QCArchive packages also provide interfaces to geomeTRIC for optimization. +MM optimizations using OpenMM and Gromacs are also supported through the +command line interface. + +WWW: https://github.com/leeping/geomeTRIC
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